NP-MRD: Showing NP-Card for 5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate (NP0176702)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 14:25:05 UTC

Updated at

2022-09-03 14:25:05 UTC

NP-MRD ID

NP0176702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate

Description

5-Hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate is found in Astragalus sieversianus. Based on a literature review very few articles have been published on 5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216252D          

 65 73  0  0  0  0            999 V2000
   -2.1286   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -3.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -3.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    1.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -3.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -3.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -5.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -5.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -4.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -2.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -3.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -1.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -0.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 27 36  1  0  0  0  0
 22 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 39 50  1  0  0  0  0
 15 50  1  0  0  0  0
 50 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 10 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 56 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

141149  0  0  0  0  0  0  0  0999 V2000
   -3.8935    5.8243    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340    5.0538    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250    5.4322    0.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    3.9282   -0.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855    3.1885   -0.9745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6373    1.7202   -0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4595    1.5471    0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036    0.8311    1.3596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2055    1.6460    2.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4606    1.1007    2.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8825    1.4069    3.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6000   -0.3324    2.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6537   -0.8826    2.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3889   -1.1776    2.3672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4672   -2.2978    1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916   -0.3995    2.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5617   -0.0426    3.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    1.0902   -1.3570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0855   -0.1342   -0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7454   -0.0400   -0.6177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4737   -0.2740    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    0.0970    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    0.1362   -0.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0096    1.4333   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    0.6908   -0.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6034    1.0948    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    1.2812    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    0.5118    0.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7600    1.4226   -0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9039   -0.3909    1.1623 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1842    0.1590    1.6882 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9720   -0.9817    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    1.2010    2.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4282    1.7587    2.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0096    1.3262    1.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7301    2.4435    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8099    3.0161    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    3.5644    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3199    1.9874   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945    0.7797    0.7717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801   -1.4931    0.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9272   -2.7067    0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -1.2479   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -0.5021   -0.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1285    0.1503   -1.1134 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5393   -0.6402   -2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981   -1.6493   -1.8386 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2368   -2.7318   -1.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -3.8672   -2.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4500   -4.8110   -1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -5.9017   -2.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370   -6.7001   -2.3119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9995   -7.0216   -1.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -5.8096   -3.1392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6095   -5.6550   -4.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -4.4564   -2.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0141   -3.6752   -3.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -1.1391   -0.9216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9400   -1.0471   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919   -0.6391   -2.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824   -2.3758   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397    0.8504   -2.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8300    1.9465   -3.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174    3.2303   -2.4413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0215    4.3382   -2.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    6.4334    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715    6.5075    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    5.1142    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909    3.6243   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5978    1.2250   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2432    0.5772    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1679    1.6953    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5587    0.6179    4.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9956    1.5342    4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4306    2.3838    3.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9107   -0.4927    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4555   -1.0317    2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3809   -1.5981    3.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4316   -1.9875    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -1.0754    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405   -0.6116    4.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    1.8345   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    0.9562   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    0.4257    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -1.3301    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    1.0893    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -0.6641    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    1.5372   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    2.3387   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    0.3034    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    2.0627    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    2.3541    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    1.0152    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    2.1879    0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477    0.9006   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    1.9971   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131   -0.8353    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532   -0.5483    3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672   -1.6903    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209   -1.4485    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    2.0015    2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    0.7631    3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    2.8610    2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9567    1.3261    3.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7814    0.5081    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    4.0913    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7497    2.4033    1.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699    2.8634    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9438    3.6817    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    3.2396   -0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264    4.4991    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2042    1.5797   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057   -1.4141   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -2.5925    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348   -2.2455   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.7265   -1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -1.1959    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    1.0737   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -1.1114   -2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.0739   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -2.0553   -2.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -3.7287   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395   -5.6170   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -6.5386   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -7.6092   -2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -6.3005   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -6.3106   -3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -6.3563   -4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -4.6218   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -3.8188   -4.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -1.9247   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -1.0058   -3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911    0.4840   -2.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -1.0718   -3.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -3.0994   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -2.8026   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -2.2230   -1.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7395    2.0165   -4.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8837    1.8233   -2.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287    3.3680   -2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    5.1453   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 44  1  0
 44 43  1  0
 43 41  1  0
 41 42  1  0
 41 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 40  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 47 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 18 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  8 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
  5  6  1  0
 59 20  1  0
 25 23  1  0
 45 25  1  0
 56 49  1  0
 58 23  1  0
 30 28  1  0
 40 31  1  0
 11 73  1  0
 11 74  1  0
 11 75  1  0
 10 72  1  6
  8 71  1  6
  6 70  1  6
 18 82  1  6
 20 83  1  6
 21 84  1  0
 21 85  1  0
 22 86  1  0
 22 87  1  0
 24 88  1  0
 24 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 27 93  1  0
 29 94  1  0
 29 95  1  0
 29 96  1  0
 44117  1  1
 43115  1  0
 43116  1  0
 41113  1  6
 42114  1  0
 30 97  1  1
 32 98  1  0
 32 99  1  0
 32100  1  0
 33101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 35105  1  1
 37106  1  0
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 38111  1  0
 39112  1  0
 45118  1  6
 46119  1  0
 46120  1  0
 47121  1  6
 49122  1  6
 51123  1  0
 51124  1  0
 52125  1  6
 53126  1  0
 54127  1  6
 55128  1  0
 56129  1  1
 57130  1  0
 58131  1  1
 60132  1  0
 60133  1  0
 60134  1  0
 61135  1  0
 61136  1  0
 61137  1  0
 63138  1  0
 63139  1  0
 64140  1  1
 65141  1  0
  5 69  1  6
  1 66  1  0
  1 67  1  0
  1 68  1  0
 16 80  1  6
 17 81  1  0
 14 78  1  1
 15 79  1  0
 12 76  1  6
 13 77  1  0
M  END


  Mrv1652309032216252D          

 65 73  0  0  0  0            999 V2000
   -2.1286   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -3.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -3.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    1.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -3.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -3.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -5.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -5.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -4.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -2.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -3.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -1.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756   -1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -0.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 27 36  1  0  0  0  0
 22 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 39 50  1  0  0  0  0
 15 50  1  0  0  0  0
 50 51  1  0  0  0  0
 12 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 10 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 56 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(OC3CCC45CC44CCC6(C)C(CC(O)C6C6(C)CCC(O6)C(C)(C)O)C4CC(OC4OCC(O)C(O)C4O)C5C3(C)C)OCC(O)C2OC(C)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O18/c1-20-30(52)32(54)34(56)40(60-20)64-36-35(61-21(2)48)26(51)18-59-41(36)63-28-10-12-47-19-46(47)14-13-44(7)22(15-24(49)37(44)45(8)11-9-29(65-45)43(5,6)57)23(46)16-27(38(47)42(28,3)4)62-39-33(55)31(53)25(50)17-58-39/h20,22-41,49-57H,9-19H2,1-8H3

> <INCHI_KEY>
VYXWVZHIFOBCIP-UHFFFAOYSA-N

> <FORMULA>
C47H76O18

> <MOLECULAR_WEIGHT>
929.107

> <EXACT_MASS>
928.503165607

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
99.42402403236449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate

> <JCHEM_LOGP>
-0.264055476999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.426229805895844

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.914031915329833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.093902478605508

> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996

> <JCHEM_REFRACTIVITY>
224.16360000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.973  -8.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.966  -6.969   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.482  -7.241   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.443  -5.521   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.927  -5.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.934  -6.427   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.457  -7.876   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.418  -6.156   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.105  -4.708   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.326  -0.357   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.908   1.523   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.277   3.018   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.813   3.129   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.625   4.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.438   5.745   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.318   5.250   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.933   3.624   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.393   1.703   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.122  -6.520   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.638  -6.249   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.631  -7.427   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.108  -8.875   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.101 -10.052   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.592  -9.146   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.069 -10.594   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.599  -7.969   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.083  -8.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.404  -3.802   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.396  -2.624   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.912  -2.895   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.436  -4.344   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.952  -4.615   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.475  -6.063   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.944  -3.437   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -9.460  -3.709   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -7.421  -1.989   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -8.414  -0.812   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -5.905  -1.718   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -5.382  -0.270   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   54                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   51                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   50                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18   37                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20   27                                                  
CONECT   27   26   28   29   36                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   31   27                                                       
CONECT   37   22   17   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   50                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   41   49                                                  
CONECT   49   48                                                            
CONECT   50   39   15   51                                                  
CONECT   51   50   12   52   53                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   10    5   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   56   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetic acid	Generator

Chemical Formula

C₄₇H₇₆O₁₈

Average Mass

929.1070 Da

Monoisotopic Mass

928.50317 Da

IUPAC Name

5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC3CCC45CC44CCC6(C)C(CC(O)C6C6(C)CCC(O6)C(C)(C)O)C4CC(OC4OCC(O)C(O)C4O)C5C3(C)C)OCC(O)C2OC(C)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H76O18/c1-20-30(52)32(54)34(56)40(60-20)64-36-35(61-21(2)48)26(51)18-59-41(36)63-28-10-12-47-19-46(47)14-13-44(7)22(15-24(49)37(44)45(8)11-9-29(65-45)43(5,6)57)23(46)16-27(38(47)42(28,3)4)62-39-33(55)31(53)25(50)17-58-39/h20,22-41,49-57H,9-19H2,1-8H3

InChI Key

VYXWVZHIFOBCIP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Astragalus sieversianus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hydroxysteroid
16-hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.26	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	272.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	224.16 m³·mol⁻¹	ChemAxon
Polarizability	99.42 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163069548

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate (NP0176702)

MOL for NP0176702 (5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

3D MOL for NP0176702 (5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

3D SDF for NP0176702 (5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

3D-SDF for NP0176702 (5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

PDB for NP0176702 (5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

3D PDB for NP0176702 (5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

SMILES for NP0176702 (5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

INCHI for NP0176702 (5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

Structure for NP0176702 (5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)

3D Structure for NP0176702 (5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,16-trimethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate)